[SY-H7] Quantitative Multiscale Modelling of Bionano Interface
In biomedical and food technologies, the functionality of the engineered materials and potential hazards are triggered and controlled by molecular-level interactions at the biointerface, a nanoscale layer where biological fluids meet the foreign substances. The main concerns are related but not limited to the emerging risks for human health. The questions of biocompatibility of materials arise naturally in respect to medical appliances such as stents, dental and cardiac implants, or prosthetic joints as they can cause immediate hazard upon introduction into the human body. These interactions are often non-specific and unintended. Quantitative understanding of biointerface structure is therefore crucial for achieving a better control over the surface activity biomaterials and reducing the associated health risks.
In this work, we propose a systematic multiscale bottom-up method to coarse-grain the interactions of foreign materials with biological fluids of arbitrary composition. Biomolecules (lipids, proteins and carbohydrates) are coarse-grained by mapping their main chemical fragments onto single beads, and their interaction with the substrate surface is characterised by potentials of mean force (PMF) from atomistic simulations [1]. The substrate is represented by a two-layer model where the surface interacts with the molecule beads via those PMFs, while the core interacts with via van der Waals forces calculated using Lifshitz theory. The united-atom model for biomaterial-biomolecule segment interaction is used to evaluate the adsorption free energy of arbitrary biomolecules on a specified foreign surface. This mesoscale representation is used to build a united-block model, which can address competitive adsorption of entire proteins and lipids onto the adsorbent and predict the content of biomolecular corona.
The main outcome of our work is a framework for comparative characterisation of nano- and biomaterials in terms of descriptors of bionano interface such as protein binding affinity and content of the corona, which forms a basis for construction of nanoinformatic data-driven models for predicting material functionality.
Funding: EU H2020 grant SmartNanotox, contract 686098, EU H2020 project NanoCommons, contract 731032.
[1] H. Lopez, V. Lobaskin, J. Chem. Phys. 143, 243138 (2015)
In this work, we propose a systematic multiscale bottom-up method to coarse-grain the interactions of foreign materials with biological fluids of arbitrary composition. Biomolecules (lipids, proteins and carbohydrates) are coarse-grained by mapping their main chemical fragments onto single beads, and their interaction with the substrate surface is characterised by potentials of mean force (PMF) from atomistic simulations [1]. The substrate is represented by a two-layer model where the surface interacts with the molecule beads via those PMFs, while the core interacts with via van der Waals forces calculated using Lifshitz theory. The united-atom model for biomaterial-biomolecule segment interaction is used to evaluate the adsorption free energy of arbitrary biomolecules on a specified foreign surface. This mesoscale representation is used to build a united-block model, which can address competitive adsorption of entire proteins and lipids onto the adsorbent and predict the content of biomolecular corona.
The main outcome of our work is a framework for comparative characterisation of nano- and biomaterials in terms of descriptors of bionano interface such as protein binding affinity and content of the corona, which forms a basis for construction of nanoinformatic data-driven models for predicting material functionality.
Funding: EU H2020 grant SmartNanotox, contract 686098, EU H2020 project NanoCommons, contract 731032.
[1] H. Lopez, V. Lobaskin, J. Chem. Phys. 143, 243138 (2015)